Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions / Jonas Boström;Valera Veryazov;Francesco Aquilante;Thomas Bondo Pedersen;Roland Lindh. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - ELETTRONICO. - 114:(2014), pp. 321-327. [10.1002/qua.24563]

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

AQUILANTE, FRANCESCO;
2014

Abstract

Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.
2014
Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions / Jonas Boström;Valera Veryazov;Francesco Aquilante;Thomas Bondo Pedersen;Roland Lindh. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - ELETTRONICO. - 114:(2014), pp. 321-327. [10.1002/qua.24563]
Jonas Boström;Valera Veryazov;Francesco Aquilante;Thomas Bondo Pedersen;Roland Lindh
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/384269
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 18
  • ???jsp.display-item.citation.isi??? 19
social impact